methyl 3-[5-[[5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazol-3-yl]oxy]-2-pyridinyl]benzoate

C23H17F3N2O5 — CID 91218110

About methyl 3-[5-[[5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazol-3-yl]oxy]-2-pyridinyl]benzoate

methyl 3-[5-[[5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazol-3-yl]oxy]-2-pyridinyl]benzoate (PubChem CID 91218110) has the molecular formula C23H17F3N2O5 and a molecular weight of 458.39 g/mol. Its IUPAC name is methyl 3-[5-[[5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazol-3-yl]oxy]-2-pyridinyl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[5-[[5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazol-3-yl]oxy]-2-pyridinyl]benzoate
• PubChem CID: 91218110
• Molecular Formula: C23H17F3N2O5
• Molecular Weight: 458.39 g/mol
• Exact Mass: 458.11
• IUPAC Name: methyl 3-[5-[[5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazol-3-yl]oxy]-2-pyridinyl]benzoate
• SMILES: COC(=O)c1cccc(-c2ccc(OC3=CC(c4ccc(OC(F)(F)F)cc4)ON3)cn2)c1
• InChI: InChI=1S/C23H17F3N2O5/c1-30-22(29)16-4-2-3-15(11-16)19-10-9-18(13-27-19)31-21-12-20(33-28-21)14-5-7-17(8-6-14)32-23(24,25)26/h2-13,20,28H,1H3
• InChIKey: UXZIWNKZJJIEJQ-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 78.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.39
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[[5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazol-3-yl]oxy]-2-pyridinyl]benzoate?

The IUPAC name of methyl 3-[5-[[5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazol-3-yl]oxy]-2-pyridinyl]benzoate (CID 91218110) is methyl 3-[5-[[5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazol-3-yl]oxy]-2-pyridinyl]benzoate.

What is the SMILES notation for methyl 3-[5-[[5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazol-3-yl]oxy]-2-pyridinyl]benzoate?

The canonical SMILES for methyl 3-[5-[[5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazol-3-yl]oxy]-2-pyridinyl]benzoate is COC(=O)c1cccc(-c2ccc(OC3=CC(c4ccc(OC(F)(F)F)cc4)ON3)cn2)c1.

What is the InChIKey of methyl 3-[5-[[5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazol-3-yl]oxy]-2-pyridinyl]benzoate?

The InChIKey is UXZIWNKZJJIEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N2O5/c1-30-22(29)16-4-2-3-15(11-16)19-10-9-18(13-27-19)31-21-12-20(33-28-21)14-5-7-17(8-6-14)32-23(24,25)26/h2-13,20,28H,1H3.

What are the key properties of methyl 3-[5-[[5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazol-3-yl]oxy]-2-pyridinyl]benzoate?

methyl 3-[5-[[5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazol-3-yl]oxy]-2-pyridinyl]benzoate has a molecular weight of 458.39 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[5-[[5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazol-3-yl]oxy]-2-pyridinyl]benzoate is sourced from PubChem (CID 91218110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).